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ID: ALA1521172
Max Phase: Preclinical
Molecular Formula: C19H19FN2O6
Molecular Weight: 390.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1F
Standard InChI: InChI=1S/C19H19FN2O6/c1-26-18-5-2-13(10-16(18)20)12-28-19(23)15-11-14(22(24)25)3-4-17(15)21-6-8-27-9-7-21/h2-5,10-11H,6-9,12H2,1H3
Standard InChI Key: GQIURKFIXVCNMB-UHFFFAOYSA-N
Associated Targets(Human)
Ras-related protein Rab-9A 22488 Activities
Microphthalmia-associated transcription factor 3197 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Nuclear receptor subfamily 0 group B member 1 493 Activities
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Paired box protein Pax-8 1910 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 390.37 | Molecular Weight (Monoisotopic): 390.1227 | AlogP: 2.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.14 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.43 | Np Likeness Score: -1.73 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):